methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate

C29H35Cl2FN4O4 — CID 166625452

IUPACmethyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate
SMILESCOC(=O)CCC(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2cccc(F)c2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C29H35Cl2FN4O4/c1-40-27(37)10-9-25(28(38)34-16-19-6-8-23(30)24(31)14-19)35-12-11-22(7-5-18-3-2-4-20(32)13-18)36-17-21(33)15-26(36)29(35)39/h2-4,6,8,13-14,21-22,25-26H,5,7,9-12,15-17,33H2,1H3,(H,34,38)/t21-,22?,25?,26+/m1/s1
InChIKeyDENRZCNNDCBWHU-ZMSITVSZSA-N
MW593.53 g/mol
LogP3.71
Rot. Bonds10

About methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate

methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate (PubChem CID 166625452) has the molecular formula C29H35Cl2FN4O4 and a molecular weight of 593.53 g/mol. Its IUPAC name is methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate
PubChem CID166625452
Molecular FormulaC29H35Cl2FN4O4
Molecular Weight593.53 g/mol
Exact Mass592.20
IUPAC Namemethyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate
SMILESCOC(=O)CCC(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2cccc(F)c2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C29H35Cl2FN4O4/c1-40-27(37)10-9-25(28(38)34-16-19-6-8-23(30)24(31)14-19)35-12-11-22(7-5-18-3-2-4-20(32)13-18)36-17-21(33)15-26(36)29(35)39/h2-4,6,8,13-14,21-22,25-26H,5,7,9-12,15-17,33H2,1H3,(H,34,38)/t21-,22?,25?,26+/m1/s1
InChIKeyDENRZCNNDCBWHU-ZMSITVSZSA-N
XLogP3.71
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate with MolForge

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Related Compounds

(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxypropanamide
CID 155164405
(2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
CID 166629841
(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-methylpentanamide;hydrochloride
CID 166625252
(2R)-2-[(8R,9aS)-8-amino-5-methyl-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxypropanamide
CID 167157424
tert-butyl N-[(8R,9aS)-2-[(2S)-1-[(3,4-dichlorophenyl)methylamino]-3-(2-hydroxyphenyl)sulfanyl-1-oxopropan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate
CID 155768089
(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(1,3-thiazol-4-ylmethyl)pentanamide;hydrochloride
CID 166629058
tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate
CID 155768161
tert-butyl (4R)-4-[(8R,9aS)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(4,5-dichloro-1-oxidopyridin-1-ium-2-yl)methylamino]-5-oxopentanoate
CID 155768086
(8R,9aS)-2-[(3R)-1-amino-6-(3,4-dichlorophenyl)-4-oxohexan-3-yl]-8-methyl-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
CID 159405650
(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
CID 159300670
tert-butyl N-[(7R,8aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 155185778
(2R,8aS)-2-amino-7-[(4S)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-5-(2-phenylethyl)-2,3,5,6,7,8a-hexahydro-1H-indolizin-8-one
CID 164962256

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate?
The IUPAC name of methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate (CID 166625452) is methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate?
The canonical SMILES for methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate is COC(=O)CCC(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2cccc(F)c2)N2C[C@H](N)C[C@H]2C1=O.
What is the InChIKey of methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate?
The InChIKey is DENRZCNNDCBWHU-ZMSITVSZSA-N. The full InChI is InChI=1S/C29H35Cl2FN4O4/c1-40-27(37)10-9-25(28(38)34-16-19-6-8-23(30)24(31)14-19)35-12-11-22(7-5-18-3-2-4-20(32)13-18)36-17-21(33)15-26(36)29(35)39/h2-4,6,8,13-14,21-22,25-26H,5,7,9-12,15-17,33H2,1H3,(H,34,38)/t21-,22?,25?,26+/m1/s1.
What are the key properties of methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate?
methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate has a molecular weight of 593.53 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(8R,9aS)-8-amino-5-[2-(3-fluorophenyl)ethyl]-1-oxo-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-[(3,4-dichlorophenyl)methylamino]-5-oxopentanoate is sourced from PubChem (CID 166625452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).